(3Z,6Z)-N-(3-methylbut-2-en-2-yl)-N-(methylideneamino)octa-1,3,6-trien-2-amine

C14H22N2 — CID 139373816

IUPAC(3Z,6Z)-N-(3-methylbut-2-en-2-yl)-N-(methylideneamino)octa-1,3,6-trien-2-amine
SMILESC=NN(C(=C)/C=C\C/C=C\C)C(C)=C(C)C
InChIInChI=1S/C14H22N2/c1-7-8-9-10-11-13(4)16(15-6)14(5)12(2)3/h7-8,10-11H,4,6,9H2,1-3,5H3/b8-7-,11-10-
InChIKeyCILJAEBCVULBDN-NQLNTKRDSA-N
MW218.34 g/mol
LogP4.25
Rot. Bonds6

About (3Z,6Z)-N-(3-methylbut-2-en-2-yl)-N-(methylideneamino)octa-1,3,6-trien-2-amine

(3Z,6Z)-N-(3-methylbut-2-en-2-yl)-N-(methylideneamino)octa-1,3,6-trien-2-amine (PubChem CID 139373816) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is (3Z,6Z)-N-(3-methylbut-2-en-2-yl)-N-(methylideneamino)octa-1,3,6-trien-2-amine.

Molecular Properties

Compound Name(3Z,6Z)-N-(3-methylbut-2-en-2-yl)-N-(methylideneamino)octa-1,3,6-trien-2-amine
PubChem CID139373816
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name(3Z,6Z)-N-(3-methylbut-2-en-2-yl)-N-(methylideneamino)octa-1,3,6-trien-2-amine
SMILESC=NN(C(=C)/C=C\C/C=C\C)C(C)=C(C)C
InChIInChI=1S/C14H22N2/c1-7-8-9-10-11-13(4)16(15-6)14(5)12(2)3/h7-8,10-11H,4,6,9H2,1-3,5H3/b8-7-,11-10-
InChIKeyCILJAEBCVULBDN-NQLNTKRDSA-N
XLogP4.25
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-N-(3-methylbut-2-en-2-yl)-N-(methylideneamino)octa-1,3,6-trien-2-amine?
The IUPAC name of (3Z,6Z)-N-(3-methylbut-2-en-2-yl)-N-(methylideneamino)octa-1,3,6-trien-2-amine (CID 139373816) is (3Z,6Z)-N-(3-methylbut-2-en-2-yl)-N-(methylideneamino)octa-1,3,6-trien-2-amine.
What is the SMILES notation for (3Z,6Z)-N-(3-methylbut-2-en-2-yl)-N-(methylideneamino)octa-1,3,6-trien-2-amine?
The canonical SMILES for (3Z,6Z)-N-(3-methylbut-2-en-2-yl)-N-(methylideneamino)octa-1,3,6-trien-2-amine is C=NN(C(=C)/C=C\C/C=C\C)C(C)=C(C)C.
What is the InChIKey of (3Z,6Z)-N-(3-methylbut-2-en-2-yl)-N-(methylideneamino)octa-1,3,6-trien-2-amine?
The InChIKey is CILJAEBCVULBDN-NQLNTKRDSA-N. The full InChI is InChI=1S/C14H22N2/c1-7-8-9-10-11-13(4)16(15-6)14(5)12(2)3/h7-8,10-11H,4,6,9H2,1-3,5H3/b8-7-,11-10-.
What are the key properties of (3Z,6Z)-N-(3-methylbut-2-en-2-yl)-N-(methylideneamino)octa-1,3,6-trien-2-amine?
(3Z,6Z)-N-(3-methylbut-2-en-2-yl)-N-(methylideneamino)octa-1,3,6-trien-2-amine has a molecular weight of 218.34 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-N-(3-methylbut-2-en-2-yl)-N-(methylideneamino)octa-1,3,6-trien-2-amine is sourced from PubChem (CID 139373816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).